REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gdz_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXNIQALL SEKVSQALIA AGAPADCEPQ VRQSAKVQFG DYQANGVXAV DATA SEQUENCE AKKLGXAPRQ LAEQVLSHLD LNGIANKVEI AGPGFINIFL DPAFLADNVN DATA SEQUENCE RALQSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 -1 N N 1.730 120.427 118.700 -0.005 0.000 2.473 -1 N HA 0.795 5.535 4.740 -0.000 0.000 0.291 -1 N C 0.342 175.845 175.510 -0.010 0.000 1.083 -1 N CA 0.551 53.597 53.050 -0.007 0.000 0.951 -1 N CB 1.493 39.980 38.487 -0.001 0.000 1.164 -1 N HN 0.521 nan 8.380 nan 0.000 0.480 3 I N 1.906 122.484 120.570 0.013 0.000 2.252 3 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 3 I C 2.359 178.330 176.117 -0.243 0.000 1.102 3 I CA 1.074 62.355 61.300 -0.031 0.000 1.385 3 I CB 0.055 38.097 38.000 0.070 0.000 1.064 3 I HN 0.643 nan 8.210 nan 0.000 0.414 4 Q N 1.023 120.643 119.800 -0.301 0.000 2.084 4 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 4 Q C 2.340 178.229 176.000 -0.184 0.000 0.978 4 Q CA 1.902 57.475 55.803 -0.382 0.000 0.844 4 Q CB -0.099 28.534 28.738 -0.176 0.000 0.898 4 Q HN 0.535 nan 8.270 nan 0.000 0.426 5 A N 0.570 123.333 122.820 -0.096 0.000 1.902 5 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 5 A C 1.972 179.522 177.584 -0.057 0.000 1.181 5 A CA 1.291 53.296 52.037 -0.055 0.000 0.623 5 A CB -0.755 18.230 19.000 -0.025 0.000 0.818 5 A HN 0.487 nan 8.150 nan 0.000 0.443 6 L N -0.122 121.065 121.223 -0.060 0.000 1.994 6 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 6 L C 2.337 179.159 176.870 -0.081 0.000 1.071 6 L CA 1.807 56.616 54.840 -0.053 0.000 0.745 6 L CB -0.537 41.504 42.059 -0.029 0.000 0.892 6 L HN 0.411 nan 8.230 nan 0.000 0.431 7 L N -1.349 119.796 121.223 -0.130 0.000 2.042 7 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 7 L C 2.694 179.516 176.870 -0.080 0.000 1.076 7 L CA 1.518 56.282 54.840 -0.127 0.000 0.749 7 L CB -0.834 41.106 42.059 -0.198 0.000 0.893 7 L HN 0.317 nan 8.230 nan 0.000 0.432 8 S N -0.575 115.078 115.700 -0.079 0.000 2.370 8 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 8 S C 1.960 176.541 174.600 -0.031 0.000 1.033 8 S CA 1.679 59.853 58.200 -0.043 0.000 1.011 8 S CB -0.098 63.080 63.200 -0.037 0.000 0.852 8 S HN 0.431 nan 8.310 nan 0.000 0.457 9 E N 0.306 120.486 120.200 -0.034 0.000 2.051 9 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 9 E C 2.078 178.663 176.600 -0.024 0.000 0.991 9 E CA 1.086 57.471 56.400 -0.025 0.000 0.799 9 E CB -0.021 29.666 29.700 -0.022 0.000 0.748 9 E HN 0.419 nan 8.360 nan 0.000 0.449 10 K N -0.038 120.344 120.400 -0.030 0.000 2.097 10 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 10 K C 2.150 178.742 176.600 -0.013 0.000 1.050 10 K CA 1.083 57.355 56.287 -0.024 0.000 0.938 10 K CB 0.055 32.534 32.500 -0.034 0.000 0.718 10 K HN 0.074 nan 8.250 nan 0.000 0.442 11 V N 1.000 120.906 119.914 -0.014 0.000 2.427 11 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 11 V C 2.469 178.561 176.094 -0.003 0.000 1.051 11 V CA 1.839 64.138 62.300 -0.001 0.000 1.048 11 V CB -0.226 31.599 31.823 0.004 0.000 0.666 11 V HN 0.365 nan 8.190 nan 0.000 0.456 12 S N -0.344 115.349 115.700 -0.011 0.000 2.353 12 S HA -0.318 4.152 4.470 -0.000 0.000 0.222 12 S C 2.052 176.639 174.600 -0.022 0.000 1.035 12 S CA 2.245 60.436 58.200 -0.015 0.000 1.025 12 S CB -0.239 62.951 63.200 -0.016 0.000 0.902 12 S HN 0.711 nan 8.310 nan 0.000 0.440 13 Q N 0.471 120.258 119.800 -0.023 0.000 2.096 13 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 13 Q C 2.542 178.514 176.000 -0.047 0.000 0.982 13 Q CA 1.652 57.435 55.803 -0.033 0.000 0.850 13 Q CB -0.443 28.280 28.738 -0.025 0.000 0.901 13 Q HN 0.714 nan 8.270 nan 0.000 0.422 14 A N 0.518 123.329 122.820 -0.016 0.000 1.969 14 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 14 A C 2.043 179.618 177.584 -0.016 0.000 1.169 14 A CA 0.895 52.939 52.037 0.012 0.000 0.635 14 A CB -0.519 18.526 19.000 0.074 0.000 0.810 14 A HN 0.282 nan 8.150 nan 0.000 0.445 15 L N -0.531 120.683 121.223 -0.014 0.000 2.046 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 15 L C 2.416 179.254 176.870 -0.053 0.000 1.077 15 L CA 1.219 56.048 54.840 -0.019 0.000 0.747 15 L CB -0.370 41.681 42.059 -0.013 0.000 0.896 15 L HN 0.389 nan 8.230 nan 0.000 0.432 16 I N -0.565 119.964 120.570 -0.068 0.000 2.252 16 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 16 I C 2.739 178.775 176.117 -0.134 0.000 1.102 16 I CA 1.073 62.326 61.300 -0.079 0.000 1.385 16 I CB -0.487 37.476 38.000 -0.062 0.000 1.064 16 I HN 0.195 nan 8.210 nan 0.000 0.414 17 A N 0.806 123.491 122.820 -0.225 0.000 1.940 17 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 17 A C 2.384 179.698 177.584 -0.449 0.000 1.176 17 A CA 1.789 53.567 52.037 -0.431 0.000 0.631 17 A CB -0.703 17.847 19.000 -0.750 0.000 0.814 17 A HN 0.436 nan 8.150 nan 0.000 0.446 18 A N -2.119 120.534 122.820 -0.279 0.000 2.235 18 A HA 0.406 4.726 4.320 -0.000 0.000 0.208 18 A C 1.680 179.248 177.584 -0.027 0.000 1.172 18 A CA 1.321 53.334 52.037 -0.039 0.000 0.786 18 A CB -0.759 18.290 19.000 0.082 0.000 0.804 18 A HN 1.832 nan 8.150 nan 0.000 0.479 19 G N -2.546 106.219 108.800 -0.059 0.000 2.192 19 G HA2 0.185 4.145 3.960 -0.000 0.000 0.193 19 G HA3 0.185 4.145 3.960 -0.000 0.000 0.193 19 G C 0.400 175.281 174.900 -0.032 0.000 0.999 19 G CA 0.018 45.096 45.100 -0.036 0.000 0.659 19 G HN 1.443 nan 8.290 nan 0.000 0.503 20 A N 0.943 123.742 122.820 -0.035 0.000 2.445 20 A HA 0.666 4.986 4.320 -0.000 0.000 0.242 20 A C -1.318 176.249 177.584 -0.029 0.000 1.075 20 A CA -0.471 51.549 52.037 -0.028 0.000 0.777 20 A CB -0.064 18.919 19.000 -0.027 0.000 1.013 20 A HN 0.180 nan 8.150 nan 0.000 0.493 21 P HA 0.124 nan 4.420 nan 0.000 0.267 21 P C 0.758 178.045 177.300 -0.021 0.000 1.201 21 P CA 0.710 63.798 63.100 -0.020 0.000 0.775 21 P CB 0.562 32.252 31.700 -0.016 0.000 0.854 22 A N 2.458 125.265 122.820 -0.020 0.000 2.019 22 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 22 A C 1.094 178.668 177.584 -0.017 0.000 1.164 22 A CA 1.782 53.807 52.037 -0.020 0.000 0.644 22 A CB -1.029 17.960 19.000 -0.019 0.000 0.805 22 A HN 0.652 nan 8.150 nan 0.000 0.449 23 D N -0.439 119.952 120.400 -0.014 0.000 2.587 23 D HA 0.151 4.791 4.640 -0.000 0.000 0.233 23 D C 0.574 176.867 176.300 -0.011 0.000 1.213 23 D CA -0.104 53.889 54.000 -0.011 0.000 0.827 23 D CB -1.638 39.157 40.800 -0.009 0.000 1.006 23 D HN 0.458 nan 8.370 nan 0.000 0.490 24 C N -0.370 118.922 119.300 -0.013 0.000 2.657 24 C HA 0.506 4.966 4.460 -0.000 0.000 0.404 24 C C 0.339 175.323 174.990 -0.009 0.000 1.291 24 C CA -0.966 58.044 59.018 -0.012 0.000 2.218 24 C CB 0.270 28.000 27.740 -0.016 0.000 2.687 24 C HN 0.298 nan 8.230 nan 0.000 0.634 25 E N 3.286 123.482 120.200 -0.007 0.000 2.102 25 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 25 E C -1.611 174.989 176.600 0.001 0.000 0.894 25 E CA -1.612 54.787 56.400 -0.002 0.000 0.746 25 E CB 1.532 31.232 29.700 0.001 0.000 1.129 25 E HN 0.608 nan 8.360 nan 0.000 0.416 26 P HA -0.184 nan 4.420 nan 0.000 0.222 26 P C -0.278 177.036 177.300 0.023 0.000 1.147 26 P CA 0.755 63.860 63.100 0.009 0.000 0.790 26 P CB 0.375 32.078 31.700 0.005 0.000 0.780 27 Q N -1.434 118.381 119.800 0.025 0.000 2.460 27 Q HA -0.109 4.231 4.340 -0.000 0.000 0.311 27 Q C -0.439 175.596 176.000 0.058 0.000 1.396 27 Q CA 0.437 56.264 55.803 0.040 0.000 0.838 27 Q CB -2.718 26.046 28.738 0.045 0.000 1.140 27 Q HN 0.206 nan 8.270 nan 0.000 0.415 28 V N 1.061 121.006 119.914 0.051 0.000 2.508 28 V HA 0.303 4.423 4.120 -0.000 0.000 0.281 28 V C 0.953 177.117 176.094 0.116 0.000 1.041 28 V CA 0.445 62.791 62.300 0.076 0.000 1.016 28 V CB 1.030 32.869 31.823 0.026 0.000 0.984 28 V HN 0.288 nan 8.190 nan 0.000 0.478 29 R N 2.326 122.923 120.500 0.162 0.000 2.855 29 R HA 0.403 4.743 4.340 -0.000 0.000 0.266 29 R C -0.573 175.838 176.300 0.184 0.000 1.034 29 R CA -0.919 55.279 56.100 0.165 0.000 0.944 29 R CB 1.814 32.157 30.300 0.072 0.000 1.219 29 R HN 0.774 nan 8.270 nan 0.000 0.474 30 Q N 1.318 121.143 119.800 0.043 0.000 2.300 30 Q HA 0.074 4.413 4.340 -0.000 0.000 0.280 30 Q C -0.777 175.112 176.000 -0.185 0.000 1.033 30 Q CA 0.323 55.958 55.803 -0.281 0.000 0.903 30 Q CB 0.738 29.328 28.738 -0.248 0.000 1.195 30 Q HN 0.501 nan 8.270 nan 0.000 0.386 31 S N 2.678 118.232 115.700 -0.245 0.000 2.558 31 S HA 0.015 4.485 4.470 -0.000 0.000 0.291 31 S C 0.925 175.481 174.600 -0.074 0.000 1.306 31 S CA 0.131 58.255 58.200 -0.128 0.000 1.056 31 S CB 0.995 64.109 63.200 -0.142 0.000 0.836 31 S HN 0.792 nan 8.310 nan 0.000 0.504 32 A N 3.157 125.974 122.820 -0.004 0.000 1.929 32 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 32 A C 1.120 178.734 177.584 0.051 0.000 1.176 32 A CA 1.503 53.552 52.037 0.020 0.000 0.628 32 A CB -0.442 18.565 19.000 0.010 0.000 0.816 32 A HN 0.914 nan 8.150 nan 0.000 0.444 33 K N -2.153 118.316 120.400 0.115 0.000 2.477 33 K HA 0.707 5.027 4.320 -0.000 0.000 0.255 33 K C 0.757 177.260 176.600 -0.162 0.000 0.952 33 K CA 0.002 56.247 56.287 -0.069 0.000 0.826 33 K CB 0.633 33.008 32.500 -0.209 0.000 1.331 33 K HN 0.996 nan 8.250 nan 0.000 0.437 34 V N 1.342 121.155 119.914 -0.169 0.000 2.392 34 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 34 V C 2.288 178.281 176.094 -0.167 0.000 1.059 34 V CA 2.656 64.867 62.300 -0.148 0.000 1.051 34 V CB -0.722 31.043 31.823 -0.097 0.000 0.658 34 V HN 0.902 nan 8.190 nan 0.000 0.455 35 Q N -0.686 118.948 119.800 -0.277 0.000 2.437 35 Q HA -0.115 4.225 4.340 -0.000 0.000 0.210 35 Q C 1.237 177.106 176.000 -0.218 0.000 0.972 35 Q CA 1.385 57.034 55.803 -0.257 0.000 0.903 35 Q CB -0.515 28.008 28.738 -0.358 0.000 0.967 35 Q HN 0.703 nan 8.270 nan 0.000 0.486 36 F N 1.246 121.144 119.950 -0.087 0.000 2.660 36 F HA 0.494 5.021 4.527 -0.000 0.000 0.297 36 F C 1.541 177.022 175.800 -0.533 0.000 1.132 36 F CA 0.052 57.948 58.000 -0.173 0.000 1.372 36 F CB -0.029 38.875 39.000 -0.161 0.000 1.003 36 F HN 0.255 nan 8.300 nan 0.000 0.524 37 G N 0.469 108.751 108.800 -0.864 0.000 2.584 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.229 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.229 37 G C 0.526 175.087 174.900 -0.565 0.000 1.320 37 G CA 0.097 44.337 45.100 -1.435 0.000 0.891 37 G HN 0.207 nan 8.290 nan 0.000 0.573 38 D N -0.949 119.209 120.400 -0.404 0.000 2.323 38 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 38 D C 0.391 176.391 176.300 -0.500 0.000 0.973 38 D CA 1.395 55.207 54.000 -0.313 0.000 0.890 38 D CB 0.485 41.227 40.800 -0.096 0.000 1.011 38 D HN 0.324 nan 8.370 nan 0.000 0.499 39 Y N 0.338 120.571 120.300 -0.113 0.000 2.545 39 Y HA 0.375 4.925 4.550 -0.000 0.000 0.348 39 Y C -0.134 175.729 175.900 -0.063 0.000 1.002 39 Y CA -0.877 57.186 58.100 -0.062 0.000 1.039 39 Y CB 1.875 40.319 38.460 -0.028 0.000 1.271 39 Y HN -0.371 nan 8.280 nan 0.000 0.467 40 Q N 1.312 121.180 119.800 0.115 0.000 2.353 40 Q HA 0.775 5.115 4.340 -0.000 0.000 0.268 40 Q C -1.188 174.880 176.000 0.114 0.000 1.045 40 Q CA -1.219 54.629 55.803 0.075 0.000 0.811 40 Q CB 2.472 31.201 28.738 -0.016 0.000 1.305 40 Q HN 0.741 nan 8.270 nan 0.000 0.447 41 A N 2.604 125.492 122.820 0.114 0.000 2.260 41 A HA 0.322 4.642 4.320 -0.000 0.000 0.312 41 A C -0.042 177.625 177.584 0.138 0.000 1.321 41 A CA -0.534 51.563 52.037 0.101 0.000 0.928 41 A CB 0.112 19.153 19.000 0.068 0.000 1.158 41 A HN 0.787 nan 8.150 nan 0.000 0.542 42 N N 2.457 121.242 118.700 0.141 0.000 2.203 42 N HA 0.036 4.776 4.740 -0.000 0.000 0.207 42 N C 1.154 176.691 175.510 0.044 0.000 1.130 42 N CA 0.747 53.915 53.050 0.196 0.000 0.861 42 N CB 1.036 39.684 38.487 0.268 0.000 1.005 42 N HN 0.710 nan 8.380 nan 0.000 0.507 43 G N 0.383 109.194 108.800 0.017 0.000 3.042 43 G HA2 0.130 4.090 3.960 -0.000 0.000 0.212 43 G HA3 0.130 4.090 3.960 -0.000 0.000 0.212 43 G C 0.810 175.684 174.900 -0.042 0.000 1.166 43 G CA -0.034 45.059 45.100 -0.012 0.000 0.767 43 G HN -0.016 nan 8.290 nan 0.000 0.546 47 V N 1.385 121.277 119.914 -0.036 0.000 2.295 47 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 47 V C 3.040 179.117 176.094 -0.029 0.000 1.049 47 V CA 2.704 64.986 62.300 -0.029 0.000 1.024 47 V CB -1.171 30.637 31.823 -0.026 0.000 0.648 47 V HN 0.746 nan 8.190 nan 0.000 0.447 48 A N -0.309 122.488 122.820 -0.037 0.000 1.908 48 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 48 A C 2.355 179.921 177.584 -0.030 0.000 1.181 48 A CA 2.351 54.367 52.037 -0.035 0.000 0.627 48 A CB -0.525 18.447 19.000 -0.047 0.000 0.818 48 A HN 0.540 nan 8.150 nan 0.000 0.445 49 K N -0.372 120.007 120.400 -0.034 0.000 2.002 49 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 49 K C 2.163 178.750 176.600 -0.021 0.000 1.048 49 K CA 1.938 58.209 56.287 -0.028 0.000 0.930 49 K CB -0.195 32.288 32.500 -0.029 0.000 0.714 49 K HN 0.243 nan 8.250 nan 0.000 0.438 50 K N 1.063 121.451 120.400 -0.021 0.000 2.152 50 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 50 K C 1.707 178.298 176.600 -0.015 0.000 1.048 50 K CA 1.335 57.612 56.287 -0.017 0.000 0.933 50 K CB -0.112 32.378 32.500 -0.016 0.000 0.721 50 K HN 0.251 nan 8.250 nan 0.000 0.447 51 L N -0.172 121.041 121.223 -0.016 0.000 2.591 51 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 51 L C 0.925 177.787 176.870 -0.013 0.000 1.133 51 L CA -0.063 54.769 54.840 -0.014 0.000 0.880 51 L CB -0.726 41.325 42.059 -0.014 0.000 1.033 51 L HN 0.459 nan 8.230 nan 0.000 0.450 55 P HA -0.126 nan 4.420 nan 0.000 0.218 55 P C 1.234 178.498 177.300 -0.061 0.000 1.149 55 P CA 0.993 64.052 63.100 -0.068 0.000 0.817 55 P CB 0.224 31.860 31.700 -0.107 0.000 0.785 56 R N -0.242 120.230 120.500 -0.047 0.000 2.148 56 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 56 R C 2.636 178.925 176.300 -0.017 0.000 1.088 56 R CA 0.892 56.974 56.100 -0.030 0.000 0.985 56 R CB -0.353 29.936 30.300 -0.019 0.000 0.880 56 R HN 0.289 nan 8.270 nan 0.000 0.451 57 Q N 0.720 120.510 119.800 -0.017 0.000 2.046 57 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 57 Q C 2.037 178.034 176.000 -0.005 0.000 0.975 57 Q CA 1.197 56.994 55.803 -0.010 0.000 0.836 57 Q CB -0.012 28.720 28.738 -0.009 0.000 0.896 57 Q HN 0.192 nan 8.270 nan 0.000 0.428 58 L N 1.089 122.306 121.223 -0.009 0.000 2.012 58 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 58 L C 2.304 179.176 176.870 0.004 0.000 1.073 58 L CA 2.387 57.226 54.840 -0.002 0.000 0.748 58 L CB -1.181 40.870 42.059 -0.013 0.000 0.891 58 L HN 0.297 nan 8.230 nan 0.000 0.431 59 A N -0.640 122.174 122.820 -0.010 0.000 1.873 59 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 59 A C 2.134 179.724 177.584 0.011 0.000 1.193 59 A CA 2.088 54.124 52.037 -0.001 0.000 0.629 59 A CB -0.802 18.192 19.000 -0.011 0.000 0.826 59 A HN 0.650 nan 8.150 nan 0.000 0.447 60 E N -0.539 119.664 120.200 0.004 0.000 2.118 60 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 60 E C 2.285 178.879 176.600 -0.010 0.000 0.992 60 E CA 1.488 57.887 56.400 -0.001 0.000 0.804 60 E CB -0.253 29.443 29.700 -0.006 0.000 0.741 60 E HN 0.765 nan 8.360 nan 0.000 0.458 61 Q N 0.295 120.098 119.800 0.004 0.000 2.084 61 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 61 Q C 2.418 178.460 176.000 0.069 0.000 0.978 61 Q CA 1.226 57.039 55.803 0.017 0.000 0.844 61 Q CB 0.010 28.785 28.738 0.061 0.000 0.898 61 Q HN 0.147 nan 8.270 nan 0.000 0.426 62 V N 0.798 120.766 119.914 0.089 0.000 2.343 62 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 62 V C 2.128 178.270 176.094 0.079 0.000 1.051 62 V CA 1.351 63.722 62.300 0.118 0.000 1.036 62 V CB -0.439 31.423 31.823 0.064 0.000 0.654 62 V HN 0.275 nan 8.190 nan 0.000 0.451 63 L N 1.039 122.280 121.223 0.029 0.000 2.079 63 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 63 L C 2.731 179.581 176.870 -0.033 0.000 1.081 63 L CA 2.324 57.169 54.840 0.008 0.000 0.752 63 L CB -0.855 41.208 42.059 0.007 0.000 0.896 63 L HN 0.573 nan 8.230 nan 0.000 0.433 64 S N -2.127 113.510 115.700 -0.106 0.000 2.447 64 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 64 S C 1.785 176.219 174.600 -0.277 0.000 1.006 64 S CA 0.910 58.983 58.200 -0.212 0.000 0.957 64 S CB -0.548 62.468 63.200 -0.306 0.000 0.773 64 S HN 0.541 nan 8.310 nan 0.000 0.507 65 H N -0.335 118.733 119.070 -0.003 0.000 2.592 65 H HA 0.394 4.950 4.556 -0.000 0.000 0.265 65 H C -0.038 175.286 175.328 -0.007 0.000 0.955 65 H CA -0.181 55.864 56.048 -0.005 0.000 1.175 65 H CB 0.125 29.883 29.762 -0.006 0.000 1.433 65 H HN 0.339 nan 8.280 nan 0.000 0.537 66 L N 2.659 123.932 121.223 0.084 0.000 2.264 66 L HA 0.223 4.562 4.340 -0.000 0.000 0.289 66 L C -0.440 176.442 176.870 0.020 0.000 1.044 66 L CA -0.361 54.508 54.840 0.048 0.000 0.807 66 L CB 1.109 43.192 42.059 0.039 0.000 1.192 66 L HN -0.096 nan 8.230 nan 0.000 0.425 67 D N 5.106 125.512 120.400 0.010 0.000 2.464 67 D HA 0.234 4.874 4.640 -0.000 0.000 0.243 67 D C -0.033 176.253 176.300 -0.023 0.000 1.104 67 D CA -0.110 53.888 54.000 -0.004 0.000 0.883 67 D CB 0.593 41.394 40.800 0.000 0.000 1.050 67 D HN 0.600 nan 8.370 nan 0.000 0.524 68 L N 2.467 123.673 121.223 -0.028 0.000 2.872 68 L HA 0.255 4.595 4.340 -0.000 0.000 0.245 68 L C 0.429 177.262 176.870 -0.062 0.000 1.211 68 L CA -0.561 54.243 54.840 -0.060 0.000 1.013 68 L CB -0.290 41.736 42.059 -0.056 0.000 1.326 68 L HN 0.117 nan 8.230 nan 0.000 0.525 69 N N 1.386 120.064 118.700 -0.036 0.000 2.356 69 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 69 N C 1.310 176.799 175.510 -0.035 0.000 1.241 69 N CA 1.392 54.427 53.050 -0.024 0.000 0.861 69 N CB 0.872 39.353 38.487 -0.010 0.000 1.075 69 N HN 0.376 nan 8.380 nan 0.000 0.461 70 G N 0.969 109.760 108.800 -0.016 0.000 2.253 70 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 70 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 70 G C 0.770 175.638 174.900 -0.053 0.000 0.998 70 G CA 0.554 45.657 45.100 0.005 0.000 0.621 70 G HN 0.535 nan 8.290 nan 0.000 0.524 71 I N 0.293 120.746 120.570 -0.196 0.000 3.570 71 I HA 0.543 4.713 4.170 -0.000 0.000 0.270 71 I C 1.372 177.341 176.117 -0.247 0.000 1.162 71 I CA 0.654 61.640 61.300 -0.523 0.000 1.413 71 I CB 0.376 37.991 38.000 -0.642 0.000 1.437 71 I HN 0.349 nan 8.210 nan 0.000 0.457 72 A N 0.820 123.576 122.820 -0.108 0.000 2.318 72 A HA 0.411 4.731 4.320 -0.000 0.000 0.324 72 A C 0.109 177.721 177.584 0.046 0.000 1.170 72 A CA -0.435 51.611 52.037 0.014 0.000 0.810 72 A CB 0.636 19.660 19.000 0.040 0.000 1.198 72 A HN 0.138 nan 8.150 nan 0.000 0.484 73 N N 0.636 119.389 118.700 0.088 0.000 2.331 73 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 73 N C 0.189 175.714 175.510 0.025 0.000 1.019 73 N CA 1.232 54.315 53.050 0.055 0.000 0.881 73 N CB 0.013 38.536 38.487 0.060 0.000 0.972 73 N HN 0.747 nan 8.380 nan 0.000 0.435 74 K N -0.206 120.235 120.400 0.068 0.000 2.543 74 K HA 0.355 4.675 4.320 -0.000 0.000 0.255 74 K C -1.943 174.762 176.600 0.175 0.000 0.934 74 K CA -0.419 55.875 56.287 0.012 0.000 0.810 74 K CB 1.725 34.072 32.500 -0.254 0.000 1.315 74 K HN -0.326 nan 8.250 nan 0.000 0.433 75 V N 3.220 123.206 119.914 0.121 0.000 2.409 75 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 75 V C -0.809 175.367 176.094 0.137 0.000 1.017 75 V CA -0.717 61.681 62.300 0.163 0.000 0.841 75 V CB 1.385 33.267 31.823 0.098 0.000 1.003 75 V HN 0.810 nan 8.190 nan 0.000 0.426 76 E N 3.661 123.986 120.200 0.207 0.000 2.256 76 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 76 E C -1.135 175.563 176.600 0.164 0.000 0.892 76 E CA -0.812 55.690 56.400 0.171 0.000 0.775 76 E CB 2.915 32.747 29.700 0.219 0.000 1.207 76 E HN 0.573 nan 8.360 nan 0.000 0.420 77 I N 2.213 122.856 120.570 0.121 0.000 2.353 77 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 77 I C -0.198 175.996 176.117 0.129 0.000 0.992 77 I CA -0.241 61.124 61.300 0.109 0.000 1.268 77 I CB 1.302 39.342 38.000 0.066 0.000 1.387 77 I HN 0.455 nan 8.210 nan 0.000 0.478 78 A N 4.432 127.347 122.820 0.157 0.000 2.454 78 A HA 0.848 5.168 4.320 -0.000 0.000 0.302 78 A C 0.381 178.089 177.584 0.207 0.000 1.079 78 A CA 0.046 52.187 52.037 0.172 0.000 0.731 78 A CB 1.146 20.239 19.000 0.155 0.000 1.299 78 A HN 0.984 nan 8.150 nan 0.000 0.413 79 G N 1.204 110.106 108.800 0.171 0.000 2.652 79 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.318 79 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.318 79 G C -1.595 173.334 174.900 0.048 0.000 1.295 79 G CA 0.470 45.665 45.100 0.157 0.000 0.999 79 G HN 1.019 nan 8.290 nan 0.000 0.548 80 P HA 0.344 nan 4.420 nan 0.000 0.228 80 P C 0.587 177.723 177.300 -0.273 0.000 1.764 80 P CA 1.271 64.275 63.100 -0.160 0.000 0.929 80 P CB -0.041 31.548 31.700 -0.185 0.000 1.675 81 G N -0.607 108.079 108.800 -0.190 0.000 2.141 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.195 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.195 81 G C -0.246 174.528 174.900 -0.211 0.000 1.012 81 G CA -0.778 44.221 45.100 -0.168 0.000 0.696 81 G HN 0.204 nan 8.290 nan 0.000 0.508 82 F N 0.128 120.052 119.950 -0.043 0.000 2.471 82 F HA 0.562 5.089 4.527 -0.000 0.000 0.353 82 F C 1.294 177.080 175.800 -0.022 0.000 1.113 82 F CA -0.321 57.645 58.000 -0.058 0.000 1.262 82 F CB 0.686 39.608 39.000 -0.130 0.000 1.146 82 F HN -0.002 nan 8.300 nan 0.000 0.578 83 I N 3.862 124.544 120.570 0.186 0.000 2.328 83 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 83 I C -0.723 175.476 176.117 0.136 0.000 1.012 83 I CA -0.672 60.710 61.300 0.136 0.000 1.195 83 I CB 0.735 38.791 38.000 0.093 0.000 1.350 83 I HN 0.454 nan 8.210 nan 0.000 0.464 84 N N 7.988 126.784 118.700 0.160 0.000 2.425 84 N HA 0.529 5.269 4.740 -0.000 0.000 0.268 84 N C -0.727 174.900 175.510 0.196 0.000 0.991 84 N CA -0.257 52.879 53.050 0.143 0.000 0.931 84 N CB 1.776 40.397 38.487 0.224 0.000 1.130 84 N HN 0.443 nan 8.380 nan 0.000 0.493 85 I N 2.509 123.119 120.570 0.068 0.000 2.389 85 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 85 I C -0.663 175.479 176.117 0.041 0.000 0.999 85 I CA -0.648 60.740 61.300 0.147 0.000 1.129 85 I CB 0.806 38.878 38.000 0.121 0.000 1.288 85 I HN 0.247 nan 8.210 nan 0.000 0.444 86 F N 6.377 126.375 119.950 0.081 0.000 2.361 86 F HA 0.449 4.976 4.527 -0.000 0.000 0.364 86 F C 0.226 176.070 175.800 0.073 0.000 1.117 86 F CA -0.798 57.247 58.000 0.075 0.000 1.071 86 F CB 1.038 40.069 39.000 0.053 0.000 1.188 86 F HN 0.170 nan 8.300 nan 0.000 0.464 87 L N 2.721 124.078 121.223 0.224 0.000 2.461 87 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 87 L C 0.498 177.480 176.870 0.187 0.000 1.197 87 L CA -0.281 54.672 54.840 0.190 0.000 0.836 87 L CB 0.279 42.477 42.059 0.232 0.000 1.105 87 L HN 0.536 nan 8.230 nan 0.000 0.477 88 D N 4.731 125.229 120.400 0.163 0.000 2.434 88 D HA 0.016 4.656 4.640 -0.000 0.000 0.252 88 D C -1.457 174.961 176.300 0.196 0.000 1.185 88 D CA -1.584 52.515 54.000 0.164 0.000 0.886 88 D CB 1.359 42.252 40.800 0.156 0.000 1.148 88 D HN 0.240 nan 8.370 nan 0.000 0.483 89 P HA -0.140 nan 4.420 nan 0.000 0.218 89 P C 0.913 178.271 177.300 0.098 0.000 1.148 89 P CA 1.053 64.221 63.100 0.113 0.000 0.822 89 P CB 0.150 31.898 31.700 0.080 0.000 0.784 90 A N -0.839 122.044 122.820 0.104 0.000 1.968 90 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 90 A C 2.092 179.727 177.584 0.086 0.000 1.169 90 A CA 0.879 52.963 52.037 0.078 0.000 0.638 90 A CB -1.665 17.380 19.000 0.075 0.000 0.812 90 A HN 0.137 nan 8.150 nan 0.000 0.446 91 F N 0.375 120.344 119.950 0.032 0.000 2.075 91 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 91 F C 1.847 177.666 175.800 0.032 0.000 1.113 91 F CA 1.854 59.873 58.000 0.031 0.000 1.218 91 F CB -0.366 38.655 39.000 0.034 0.000 0.984 91 F HN 0.206 nan 8.300 nan 0.000 0.472 92 L N 1.175 122.416 121.223 0.031 0.000 1.990 92 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 92 L C 2.502 179.292 176.870 -0.133 0.000 1.072 92 L CA 2.304 57.113 54.840 -0.051 0.000 0.755 92 L CB -1.599 40.522 42.059 0.102 0.000 0.889 92 L HN 0.229 nan 8.230 nan 0.000 0.432 93 A N -1.064 121.716 122.820 -0.067 0.000 1.908 93 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 93 A C 2.213 179.735 177.584 -0.103 0.000 1.181 93 A CA 1.951 53.953 52.037 -0.059 0.000 0.627 93 A CB -1.008 17.979 19.000 -0.022 0.000 0.818 93 A HN 0.666 nan 8.150 nan 0.000 0.445 94 D N -0.406 119.905 120.400 -0.149 0.000 2.097 94 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 94 D C 1.793 177.960 176.300 -0.222 0.000 0.989 94 D CA 1.646 55.546 54.000 -0.166 0.000 0.827 94 D CB -0.254 40.445 40.800 -0.169 0.000 0.966 94 D HN 0.394 nan 8.370 nan 0.000 0.456 95 N N -0.122 118.344 118.700 -0.391 0.000 2.104 95 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 95 N C 1.922 177.326 175.510 -0.176 0.000 1.024 95 N CA 1.268 54.109 53.050 -0.349 0.000 0.853 95 N CB -0.124 38.050 38.487 -0.522 0.000 1.008 95 N HN 0.035 nan 8.380 nan 0.000 0.424 96 V N 0.808 120.637 119.914 -0.141 0.000 2.427 96 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 96 V C 1.833 177.890 176.094 -0.061 0.000 1.051 96 V CA 1.399 63.653 62.300 -0.075 0.000 1.048 96 V CB -0.626 31.168 31.823 -0.049 0.000 0.666 96 V HN 0.402 nan 8.190 nan 0.000 0.456 97 N N 0.433 119.092 118.700 -0.069 0.000 2.166 97 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 97 N C 1.964 177.445 175.510 -0.048 0.000 1.019 97 N CA 1.269 54.289 53.050 -0.050 0.000 0.856 97 N CB -0.347 38.112 38.487 -0.047 0.000 0.993 97 N HN 0.474 nan 8.380 nan 0.000 0.426 98 R N 0.673 121.135 120.500 -0.064 0.000 2.073 98 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 98 R C 2.209 178.485 176.300 -0.039 0.000 1.134 98 R CA 1.349 57.418 56.100 -0.051 0.000 0.952 98 R CB -0.334 29.928 30.300 -0.065 0.000 0.850 98 R HN 0.194 nan 8.270 nan 0.000 0.433 99 A N 0.931 123.726 122.820 -0.043 0.000 1.902 99 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 99 A C 2.016 179.587 177.584 -0.021 0.000 1.181 99 A CA 1.238 53.258 52.037 -0.028 0.000 0.623 99 A CB -0.342 18.642 19.000 -0.027 0.000 0.818 99 A HN 0.201 nan 8.150 nan 0.000 0.443 100 L N -0.183 121.027 121.223 -0.022 0.000 2.567 100 L HA 0.053 4.393 4.340 -0.000 0.000 0.225 100 L C 1.384 178.245 176.870 -0.015 0.000 1.119 100 L CA -0.132 54.698 54.840 -0.016 0.000 0.871 100 L CB -0.313 41.737 42.059 -0.016 0.000 1.036 100 L HN 0.575 nan 8.230 nan 0.000 0.459 101 Q N 0.926 120.716 119.800 -0.018 0.000 2.286 101 Q HA -0.092 4.248 4.340 -0.000 0.000 0.290 101 Q C 0.525 176.518 176.000 -0.011 0.000 1.049 101 Q CA 0.909 56.703 55.803 -0.015 0.000 0.923 101 Q CB 0.649 29.377 28.738 -0.017 0.000 1.183 101 Q HN 0.146 nan 8.270 nan 0.000 0.383 102 S N 0.496 116.191 115.700 -0.009 0.000 3.305 102 S HA -0.149 4.320 4.470 -0.000 0.000 0.279 102 S C -0.479 174.117 174.600 -0.006 0.000 1.292 102 S CA 1.075 59.271 58.200 -0.007 0.000 0.914 102 S CB -1.472 61.724 63.200 -0.006 0.000 1.125 102 S HN 1.053 nan 8.310 nan 0.000 0.668 103 E N 0.000 120.196 120.200 -0.007 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 103 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440